2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H19N3O4 — CID 2807289

About 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2807289) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 2807289
• Molecular Formula: C21H19N3O4
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.14
• IUPAC Name: 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C1C2CC=CCC2C(=O)N1c1cccc(N2C(=O)C3CC=CCC3C2=O)n1
• InChI: InChI=1S/C21H19N3O4/c25-18-12-6-1-2-7-13(12)19(26)23(18)16-10-5-11-17(22-16)24-20(27)14-8-3-4-9-15(14)21(24)28/h1-5,10-15H,6-9H2
• InChIKey: LKYSFJAHZIMQCE-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 87.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2807289) is 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1c1cccc(N2C(=O)C3CC=CCC3C2=O)n1.

What is the InChIKey of 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is LKYSFJAHZIMQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-18-12-6-1-2-7-13(12)19(26)23(18)16-10-5-11-17(22-16)24-20(27)14-8-3-4-9-15(14)21(24)28/h1-5,10-15H,6-9H2.

What are the key properties of 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 377.40 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-pyridinyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2807289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).